[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2R)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid

C46H70Cl2F2N14O8 — CID 87638947

IUPAC[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2R)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid
SMILESO=C(O)NC[C@@H](CC1CCCC1)C(=O)NNc1nc(Cl)nc(N2CCC[C@@H]2CN2CCOCC2)c1F.O=C(O)NC[C@@H](CC1CCCC1)C(=O)NNc1nc(Cl)nc(N2CCC[C@@H]2CN2CCOCC2)c1F
InChIInChI=1S/2C23H35ClFN7O4/c2*24-22-27-19(29-30-21(33)16(13-26-23(34)35)12-15-4-1-2-5-15)18(25)20(28-22)32-7-3-6-17(32)14-31-8-10-36-11-9-31/h2*15-17,26H,1-14H2,(H,30,33)(H,34,35)(H,27,28,29)/t2*16-,17-/m11/s1
InChIKeyVDAVIHQVYDOQJM-OCUCFQOXSA-N
MW1056.06 g/mol
LogP4.95
Rot. Bonds20

About [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2R)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid

[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2R)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid (PubChem CID 87638947) has the molecular formula C46H70Cl2F2N14O8 and a molecular weight of 1056.06 g/mol. Its IUPAC name is [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2R)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid.

Molecular Properties

Compound Name[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2R)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid
PubChem CID87638947
Molecular FormulaC46H70Cl2F2N14O8
Molecular Weight1056.06 g/mol
Exact Mass1054.48
IUPAC Name[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2R)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid
SMILESO=C(O)NC[C@@H](CC1CCCC1)C(=O)NNc1nc(Cl)nc(N2CCC[C@@H]2CN2CCOCC2)c1F.O=C(O)NC[C@@H](CC1CCCC1)C(=O)NNc1nc(Cl)nc(N2CCC[C@@H]2CN2CCOCC2)c1F
InChIInChI=1S/2C23H35ClFN7O4/c2*24-22-27-19(29-30-21(33)16(13-26-23(34)35)12-15-4-1-2-5-15)18(25)20(28-22)32-7-3-6-17(32)14-31-8-10-36-11-9-31/h2*15-17,26H,1-14H2,(H,30,33)(H,34,35)(H,27,28,29)/t2*16-,17-/m11/s1
InChIKeyVDAVIHQVYDOQJM-OCUCFQOXSA-N
XLogP4.95
TPSA263.90 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001056.06
LogP ≤ 54.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2R)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid?
The IUPAC name of [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2R)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid (CID 87638947) is [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2R)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid.
What is the SMILES notation for [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2R)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid?
The canonical SMILES for [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2R)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid is O=C(O)NC[C@@H](CC1CCCC1)C(=O)NNc1nc(Cl)nc(N2CCC[C@@H]2CN2CCOCC2)c1F.O=C(O)NC[C@@H](CC1CCCC1)C(=O)NNc1nc(Cl)nc(N2CCC[C@@H]2CN2CCOCC2)c1F.
What is the InChIKey of [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2R)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid?
The InChIKey is VDAVIHQVYDOQJM-OCUCFQOXSA-N. The full InChI is InChI=1S/2C23H35ClFN7O4/c2*24-22-27-19(29-30-21(33)16(13-26-23(34)35)12-15-4-1-2-5-15)18(25)20(28-22)32-7-3-6-17(32)14-31-8-10-36-11-9-31/h2*15-17,26H,1-14H2,(H,30,33)(H,34,35)(H,27,28,29)/t2*16-,17-/m11/s1.
What are the key properties of [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2R)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid?
[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2R)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid has a molecular weight of 1056.06 g/mol, XLogP of 4.95, 20 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2R)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid is sourced from PubChem (CID 87638947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).