1-N-[5-fluoro-4-[2-[(1-methylcyclopropyl)methylamino]-4-pyridinyl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine

C24H35FN6O — CID 72661304

IUPAC1-N-[5-fluoro-4-[2-[(1-methylcyclopropyl)methylamino]-4-pyridinyl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
SMILESCOCC(C)NC1CCC(Nc2ncc(F)c(-c3ccnc(NCC4(C)CC4)c3)n2)CC1
InChIInChI=1S/C24H35FN6O/c1-16(14-32-3)29-18-4-6-19(7-5-18)30-23-27-13-20(25)22(31-23)17-8-11-26-21(12-17)28-15-24(2)9-10-24/h8,11-13,16,18-19,29H,4-7,9-10,14-15H2,1-3H3,(H,26,28)(H,27,30,31)
InChIKeyMEZMSINQAUHFHT-UHFFFAOYSA-N
MW442.58 g/mol
LogP4.24
Rot. Bonds10

About 1-N-[5-fluoro-4-[2-[(1-methylcyclopropyl)methylamino]-4-pyridinyl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine

1-N-[5-fluoro-4-[2-[(1-methylcyclopropyl)methylamino]-4-pyridinyl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine (PubChem CID 72661304) has the molecular formula C24H35FN6O and a molecular weight of 442.58 g/mol. Its IUPAC name is 1-N-[5-fluoro-4-[2-[(1-methylcyclopropyl)methylamino]-4-pyridinyl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[5-fluoro-4-[2-[(1-methylcyclopropyl)methylamino]-4-pyridinyl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
PubChem CID72661304
Molecular FormulaC24H35FN6O
Molecular Weight442.58 g/mol
Exact Mass442.29
IUPAC Name1-N-[5-fluoro-4-[2-[(1-methylcyclopropyl)methylamino]-4-pyridinyl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
SMILESCOCC(C)NC1CCC(Nc2ncc(F)c(-c3ccnc(NCC4(C)CC4)c3)n2)CC1
InChIInChI=1S/C24H35FN6O/c1-16(14-32-3)29-18-4-6-19(7-5-18)30-23-27-13-20(25)22(31-23)17-8-11-26-21(12-17)28-15-24(2)9-10-24/h8,11-13,16,18-19,29H,4-7,9-10,14-15H2,1-3H3,(H,26,28)(H,27,30,31)
InChIKeyMEZMSINQAUHFHT-UHFFFAOYSA-N
XLogP4.24
TPSA83.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-N-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]-5-fluoropyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
CID 123900934
4-[[4-[5-fluoro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]oxane-4-carbonitrile
CID 123755176
4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-[(1-methylcyclopropyl)methylamino]pyridazin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine
CID 123756892
1-N-[5-fluoro-4-[3-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
CID 77337390
1-N-[5-chloro-4-[4-[(1-methylcyclopropyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
CID 123585656
1-N-[5-chloro-4-[6-fluoro-5-[(1-methylcyclopropyl)methylamino]-3-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine
CID 67644348
1-N-[5-fluoro-4-[6-fluoro-5-[(4-methyloxan-4-yl)methylamino]-3-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
CID 77329055
1-N-[5-fluoro-4-[2-fluoro-5-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
CID 77337420
1-N-[5-fluoro-4-[2-fluoro-5-[(1-fluorocyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-[(2S)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine
CID 67692039
1-[[3-[5-fluoro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropan-1-ol
CID 67691985
1-N-[5-chloro-4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
CID 123635117
1-N-[5-fluoro-4-[2-fluoro-5-[(1-methoxycyclopropyl)methylamino]phenyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
CID 77337589

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-fluoro-4-[2-[(1-methylcyclopropyl)methylamino]-4-pyridinyl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine?
The IUPAC name of 1-N-[5-fluoro-4-[2-[(1-methylcyclopropyl)methylamino]-4-pyridinyl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine (CID 72661304) is 1-N-[5-fluoro-4-[2-[(1-methylcyclopropyl)methylamino]-4-pyridinyl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-[5-fluoro-4-[2-[(1-methylcyclopropyl)methylamino]-4-pyridinyl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine?
The canonical SMILES for 1-N-[5-fluoro-4-[2-[(1-methylcyclopropyl)methylamino]-4-pyridinyl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine is COCC(C)NC1CCC(Nc2ncc(F)c(-c3ccnc(NCC4(C)CC4)c3)n2)CC1.
What is the InChIKey of 1-N-[5-fluoro-4-[2-[(1-methylcyclopropyl)methylamino]-4-pyridinyl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine?
The InChIKey is MEZMSINQAUHFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN6O/c1-16(14-32-3)29-18-4-6-19(7-5-18)30-23-27-13-20(25)22(31-23)17-8-11-26-21(12-17)28-15-24(2)9-10-24/h8,11-13,16,18-19,29H,4-7,9-10,14-15H2,1-3H3,(H,26,28)(H,27,30,31).
What are the key properties of 1-N-[5-fluoro-4-[2-[(1-methylcyclopropyl)methylamino]-4-pyridinyl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine?
1-N-[5-fluoro-4-[2-[(1-methylcyclopropyl)methylamino]-4-pyridinyl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine has a molecular weight of 442.58 g/mol, XLogP of 4.24, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-fluoro-4-[2-[(1-methylcyclopropyl)methylamino]-4-pyridinyl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 72661304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).