3-amino-2-(5-fluoro-5,6-dihydro-1H-pyrimidin-3-ium-2-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-3-methyliminopropanamide

C24H40FN8O3+ — CID 163858015

IUPAC3-amino-2-(5-fluoro-5,6-dihydro-1H-pyrimidin-3-ium-2-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-3-methyliminopropanamide
SMILESC/N=C(\N)C(C(=O)NC1CNCCC1N1CCC(C(=O)N2CC[C@H](OC)C2)CC1)C1=[N+]=CC(F)CN1
InChIInChI=1S/C24H39FN8O3/c1-27-21(26)20(22-29-11-16(25)12-30-22)23(34)31-18-13-28-7-3-19(18)32-8-4-15(5-9-32)24(35)33-10-6-17(14-33)36-2/h11,15-20,28H,3-10,12-14H2,1-2H3,(H3,26,27,31,34)/p+1/t16?,17-,18?,19?,20?/m0/s1
InChIKeyXAKVQLYCCCALKF-KPKJJPDCSA-O
MW507.64 g/mol
LogP-2.13
Rot. Bonds7

About 3-amino-2-(5-fluoro-5,6-dihydro-1H-pyrimidin-3-ium-2-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-3-methyliminopropanamide

3-amino-2-(5-fluoro-5,6-dihydro-1H-pyrimidin-3-ium-2-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-3-methyliminopropanamide (PubChem CID 163858015) has the molecular formula C24H40FN8O3+ and a molecular weight of 507.64 g/mol. Its IUPAC name is 3-amino-2-(5-fluoro-5,6-dihydro-1H-pyrimidin-3-ium-2-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-3-methyliminopropanamide.

Molecular Properties

Compound Name3-amino-2-(5-fluoro-5,6-dihydro-1H-pyrimidin-3-ium-2-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-3-methyliminopropanamide
PubChem CID163858015
Molecular FormulaC24H40FN8O3+
Molecular Weight507.64 g/mol
Exact Mass507.32
IUPAC Name3-amino-2-(5-fluoro-5,6-dihydro-1H-pyrimidin-3-ium-2-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-3-methyliminopropanamide
SMILESC/N=C(\N)C(C(=O)NC1CNCCC1N1CCC(C(=O)N2CC[C@H](OC)C2)CC1)C1=[N+]=CC(F)CN1
InChIInChI=1S/C24H39FN8O3/c1-27-21(26)20(22-29-11-16(25)12-30-22)23(34)31-18-13-28-7-3-19(18)32-8-4-15(5-9-32)24(35)33-10-6-17(14-33)36-2/h11,15-20,28H,3-10,12-14H2,1-2H3,(H3,26,27,31,34)/p+1/t16?,17-,18?,19?,20?/m0/s1
InChIKeyXAKVQLYCCCALKF-KPKJJPDCSA-O
XLogP-2.13
TPSA138.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 5-2.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(5-fluoro-5,6-dihydro-1H-pyrimidin-3-ium-2-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-3-methyliminopropanamide?
The IUPAC name of 3-amino-2-(5-fluoro-5,6-dihydro-1H-pyrimidin-3-ium-2-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-3-methyliminopropanamide (CID 163858015) is 3-amino-2-(5-fluoro-5,6-dihydro-1H-pyrimidin-3-ium-2-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-3-methyliminopropanamide.
What is the SMILES notation for 3-amino-2-(5-fluoro-5,6-dihydro-1H-pyrimidin-3-ium-2-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-3-methyliminopropanamide?
The canonical SMILES for 3-amino-2-(5-fluoro-5,6-dihydro-1H-pyrimidin-3-ium-2-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-3-methyliminopropanamide is C/N=C(\N)C(C(=O)NC1CNCCC1N1CCC(C(=O)N2CC[C@H](OC)C2)CC1)C1=[N+]=CC(F)CN1.
What is the InChIKey of 3-amino-2-(5-fluoro-5,6-dihydro-1H-pyrimidin-3-ium-2-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-3-methyliminopropanamide?
The InChIKey is XAKVQLYCCCALKF-KPKJJPDCSA-O. The full InChI is InChI=1S/C24H39FN8O3/c1-27-21(26)20(22-29-11-16(25)12-30-22)23(34)31-18-13-28-7-3-19(18)32-8-4-15(5-9-32)24(35)33-10-6-17(14-33)36-2/h11,15-20,28H,3-10,12-14H2,1-2H3,(H3,26,27,31,34)/p+1/t16?,17-,18?,19?,20?/m0/s1.
What are the key properties of 3-amino-2-(5-fluoro-5,6-dihydro-1H-pyrimidin-3-ium-2-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-3-methyliminopropanamide?
3-amino-2-(5-fluoro-5,6-dihydro-1H-pyrimidin-3-ium-2-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-3-methyliminopropanamide has a molecular weight of 507.64 g/mol, XLogP of -2.13, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(5-fluoro-5,6-dihydro-1H-pyrimidin-3-ium-2-yl)-N-[4-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-3-methyliminopropanamide is sourced from PubChem (CID 163858015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).