4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine

C24H37N7O2 — CID 123477132

IUPAC4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine
SMILESCOCC(C)NC1CCC(Nc2cc(-c3cc(NCC4CCOCC4)ncn3)ncn2)CC1
InChIInChI=1S/C24H37N7O2/c1-17(14-32-2)30-19-3-5-20(6-4-19)31-24-12-22(27-16-29-24)21-11-23(28-15-26-21)25-13-18-7-9-33-10-8-18/h11-12,15-20,30H,3-10,13-14H2,1-2H3,(H,25,26,28)(H,27,29,31)
InChIKeyTVCIGGVQKQPXAO-UHFFFAOYSA-N
MW455.61 g/mol
LogP3.12
Rot. Bonds10

About 4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine

4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine (PubChem CID 123477132) has the molecular formula C24H37N7O2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine
PubChem CID123477132
Molecular FormulaC24H37N7O2
Molecular Weight455.61 g/mol
Exact Mass455.30
IUPAC Name4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine
SMILESCOCC(C)NC1CCC(Nc2cc(-c3cc(NCC4CCOCC4)ncn3)ncn2)CC1
InChIInChI=1S/C24H37N7O2/c1-17(14-32-2)30-19-3-5-20(6-4-19)31-24-12-22(27-16-29-24)21-11-23(28-15-26-21)25-13-18-7-9-33-10-8-18/h11-12,15-20,30H,3-10,13-14H2,1-2H3,(H,25,26,28)(H,27,29,31)
InChIKeyTVCIGGVQKQPXAO-UHFFFAOYSA-N
XLogP3.12
TPSA106.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[6-[6-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]oxymethyl]oxane-4-carbonitrile
CID 123865583
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
2-[[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile
CID 115264871
1-N-[5-chloro-4-[3-chloro-6-[[(3S)-oxan-3-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine
CID 50907858
6-N-(cyclopropylmethyl)-4-N-[1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]pyrimidine-4,6-diamine
CID 124735336
1-N-[5-fluoro-4-[2-fluoro-5-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine
CID 67691970
N-(oxan-4-ylmethyl)-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine
CID 126444261
1-N-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]-5-fluoropyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
CID 123900934
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
4-[2-[(4-methanimidoylcyclohexyl)amino]-4-pyridinyl]-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 123141239
6-N-(oxan-4-yl)-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 115265760
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

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine (CID 123477132) is 4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine is COCC(C)NC1CCC(Nc2cc(-c3cc(NCC4CCOCC4)ncn3)ncn2)CC1.
What is the InChIKey of 4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine?
The InChIKey is TVCIGGVQKQPXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N7O2/c1-17(14-32-2)30-19-3-5-20(6-4-19)31-24-12-22(27-16-29-24)21-11-23(28-15-26-21)25-13-18-7-9-33-10-8-18/h11-12,15-20,30H,3-10,13-14H2,1-2H3,(H,25,26,28)(H,27,29,31).
What are the key properties of 4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine?
4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine has a molecular weight of 455.61 g/mol, XLogP of 3.12, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 123477132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).